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Topological semimetal state with triply degenerate nodal points in a stable Cu2Te structure
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2021-1-5 , DOI: 10.1039/d0cp05622g
Xinxin Zhao 1, 2, 3, 4, 5 , Yiming Mi 6, 7, 8, 9
Affiliation  

Cu2Te is commonly used as the backside contact of CdTe-based solar cells. We predict a stable topological semimetal structure of Cu2Te(R3m) with triply degenerate nodal points near the Fermi energy. Triply degenerate nodal points are formed by the band crossing between two states with angular momentum j equal to 3/2 and 1/2 along the unique C3 axis. The anisotropic strain breaking C3 symmetry opens the energy gap, and transforms semimetal Cu2Te(R3m) into a topological insulator. It provides strong evidence for understanding the unconventional large linear magnetoresistance in Cu2−xTe. The band crossing of Cu2Te(R3m) strongly depends on the orbital on-site energy difference and the SOC strength. Crystal structures with the space group R3m (no. 160) are a good platform to obtain topological semimetals with triply degenerate nodal points. Compounds X2Y (X = Cu, Ag, Au, Y = O, S, Se, Te) except for Au2S and Cu2O are topological semimetals with triply degenerate nodal points around the Fermi energy.

中文翻译:

稳定的Cu2Te结构中具有三重简并节点的拓扑半金属态

Cu 2 Te通常用作基于CdTe的太阳能电池的背面触点。我们预测一个稳定的拓扑半金属结构的Cu 2 Te(R 3 m)在费米能量附近具有三重简并的结点。由沿唯一C 3轴的角动量j等于3/2和1/2的两个状态之间的能带交叉形成了三个简并的结点。打破C 3对称性的各向异性应变打开了能隙,并转变了半金属Cu 2 Te(R 3 m)成拓扑绝缘体。它为理解Cu 2- x Te中的非常规大线性磁阻提供了有力的证据。Cu 2 Te(R 3 m)的能带穿越在很大程度上取决于轨道的现场能量差和SOC强度。具有R 3 m空间群(第160号)的晶体结构是获得具有三重简并节点的拓扑半金属的良好平台。除Au 2 S和Cu 2 O外,化合物X 2 Y(X = Cu,Ag,Au,Y = O,S,Se,Te)是拓扑半金属,在费米能附近具有三重简并的结点。
更新日期:2021-01-25
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